2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 119824
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)O
• InChI: InChI=1S/C19H16O7/c1-23-15-6-4-11(8-17(15)24-2)14-7-12-3-5-13(25-10-18(20)21)9-16(12)26-19(14)22/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: CUBJYGSQJQQUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}acetic acid
• Synonyms: 2-((3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162108136
• PubChem CID: 1383565

CALCULATED PROPERTIES

• Acid pKa: 3.0072103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1634546E-4
• LogD (pH = 7.4): -1.017313
• Log P: 2.4564168
• Molar Refractivity: 91.4749 cm^3
• Polarizability: 35.324566 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds